2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

C26H17ClFN7O — CID 118537214

IUPAC2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cc(Cl)nc5ccccc45)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H17ClFN7O/c1-34-13-19(25(33-34)15-6-8-16(28)9-7-15)21-10-11-24-30-23(14-35(24)32-21)31-26(36)18-12-22(27)29-20-5-3-2-4-17(18)20/h2-14H,1H3,(H,31,36)
InChIKeyDIJIKLRELOTQQT-UHFFFAOYSA-N
MW497.92 g/mol
LogP5.39
Rot. Bonds4

About 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide

2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (PubChem CID 118537214) has the molecular formula C26H17ClFN7O and a molecular weight of 497.92 g/mol. Its IUPAC name is 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
PubChem CID118537214
Molecular FormulaC26H17ClFN7O
Molecular Weight497.92 g/mol
Exact Mass497.12
IUPAC Name2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4cc(Cl)nc5ccccc45)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H17ClFN7O/c1-34-13-19(25(33-34)15-6-8-16(28)9-7-15)21-10-11-24-30-23(14-35(24)32-21)31-26(36)18-12-22(27)29-20-5-3-2-4-17(18)20/h2-14H,1H3,(H,31,36)
InChIKeyDIJIKLRELOTQQT-UHFFFAOYSA-N
XLogP5.39
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.92
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide (CID 118537214) is 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is Cn1cc(-c2ccc3nc(NC(=O)c4cc(Cl)nc5ccccc45)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
The InChIKey is DIJIKLRELOTQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN7O/c1-34-13-19(25(33-34)15-6-8-16(28)9-7-15)21-10-11-24-30-23(14-35(24)32-21)31-26(36)18-12-22(27)29-20-5-3-2-4-17(18)20/h2-14H,1H3,(H,31,36).
What are the key properties of 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide?
2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide has a molecular weight of 497.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118537214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).